
 CHEMBL593435

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.6180   -0.1041   -0.0947 C   0  0  0  0  0
    2.1224   -0.3025    0.1539 C   0  0  0  0  0
    2.6910   -1.1354   -1.0019 C   0  0  0  0  0
    2.8303    1.0719    0.3505 C   0  0  0  0  0
    2.4941    1.6879    1.7169 C   0  0  0  0  0
    3.0648    1.2300    2.9145 C   0  0  0  0  0
    2.7157    1.8060    4.1402 C   0  0  0  0  0
    1.7729    2.8290    4.1834 C   0  0  0  0  0
    1.1805    3.2872    3.0110 C   0  0  0  0  0
    1.5435    2.7240    1.7854 C   0  0  0  0  0
    1.3307    3.5248    5.6935 Cl  0  0  0  0  0
    4.3472    0.9951    0.0899 C   0  0  0  0  0
    5.1212    0.4595    0.8952 O   0  0  0  0  0
    4.9266    1.4720   -1.0509 N   0  0  0  0  0
    4.3748    2.0194   -2.2128 C   0  0  0  0  0
    3.0492    2.1136   -2.4070 N   0  0  0  0  0
    2.5347    2.6541   -3.5579 N   0  0  0  0  0
    3.3743    3.0908   -4.5108 C   0  0  0  0  0
    4.7428    3.0076   -4.3692 C   0  0  0  0  0
    5.2524    2.4567   -3.1956 C   0  0  0  0  0
    0.1285    0.3728    0.7594 H   0  0  0  0  0
    0.1178   -1.0640   -0.2615 H   0  0  0  0  0
    0.4444    0.5205   -0.9787 H   0  0  0  0  0
    2.2347   -0.9022    1.0664 H   0  0  0  0  0
    2.6192   -0.6043   -1.9557 H   0  0  0  0  0
    2.1381   -2.0760   -1.1052 H   0  0  0  0  0
    3.7379   -1.4021   -0.8286 H   0  0  0  0  0
    2.4031    1.7706   -0.3644 H   0  0  0  0  0
    3.7925    0.4204    2.9120 H   0  0  0  0  0
    3.1812    1.4465    5.0537 H   0  0  0  0  0
    0.4344    4.0761    3.0411 H   0  0  0  0  0
    1.0625    3.0900    0.8794 H   0  0  0  0  0
    5.9316    1.3665   -1.0252 H   0  0  0  0  0
    2.9069    3.5105   -5.3936 H   0  0  0  0  0
    5.4027    3.3642   -5.1520 H   0  0  0  0  0
    6.3268    2.3832   -3.0646 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593435

>  <PubChem CID>
46226161

>  <Formula>
C15H16ClN3O

>  <Molecular Weight>
289.763000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-3-methyl-N-pyridazin-3-ylbutanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NN=CC=C2

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NN=CC=C2

>  <InChI Std. ID>
InChI=1S/C15H16ClN3O/c1-10(2)14(11-5-7-12(16)8-6-11)15(20)18-13-4-3-9-17-19-13/h3-10,14H,1-2H3,(H,18,19,20)/t14-/m0/s1

>  <InChI Key>
DYKQXHLDYNKKKR-AWEZNQCLSA-N

